5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine

C₁₈H₁₉N₅O₃S — CID 153102590

About 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine

5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine (PubChem CID 153102590) has the molecular formula C₁₈H₁₉N₅O₃S and a molecular weight of 385.45 g/mol. Its IUPAC name is 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine.

Molecular Properties

• Compound Name: 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine
• PubChem CID: 153102590
• Molecular Formula: C₁₈H₁₉N₅O₃S
• Molecular Weight: 385.45 g/mol
• Exact Mass: 385.12
• IUPAC Name: 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine
• SMILES: COc1cc2c(cn1)S(=O)(=O)CC21CC(N(C)c2ncnc3[nH]ccc23)C1
• InChI: InChI=1S/C18H19N5O3S/c1-23(17-12-3-4-19-16(12)21-10-22-17)11-6-18(7-11)9-27(24,25)14-8-20-15(26-2)5-13(14)18/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,19,21,22)
• InChIKey: VRJCTBSLLPNAKF-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.45
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine?

The IUPAC name of 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine (CID 153102590) is 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine.

What is the SMILES notation for 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine?

The canonical SMILES for 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine is COc1cc2c(cn1)S(=O)(=O)CC21CC(N(C)c2ncnc3[nH]ccc23)C1.

What is the InChIKey of 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine?

The InChIKey is VRJCTBSLLPNAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-23(17-12-3-4-19-16(12)21-10-22-17)11-6-18(7-11)9-27(24,25)14-8-20-15(26-2)5-13(14)18/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,19,21,22).

What are the key properties of 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine?

5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine has a molecular weight of 385.45 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine is sourced from PubChem (CID 153102590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153102590 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.